2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

C24H21FN4O2S — CID 27564730

IUPAC2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)NCc1ccc(F)cc1
InChIInChI=1S/C24H21FN4O2S/c25-17-8-6-15(7-9-17)12-26-20(30)14-32-24-28-21-19(16-4-2-1-3-5-16)13-27-22(21)23(31)29(24)18-10-11-18/h1-9,13,18,27H,10-12,14H2,(H,26,30)
InChIKeyKDLPYONINKWTFC-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.27
Rot. Bonds7

About 2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 27564730) has the molecular formula C24H21FN4O2S and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID27564730
Molecular FormulaC24H21FN4O2S
Molecular Weight448.52 g/mol
Exact Mass448.14
IUPAC Name2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)NCc1ccc(F)cc1
InChIInChI=1S/C24H21FN4O2S/c25-17-8-6-15(7-9-17)12-26-20(30)14-32-24-28-21-19(16-4-2-1-3-5-16)13-27-22(21)23(31)29(24)18-10-11-18/h1-9,13,18,27H,10-12,14H2,(H,26,30)
InChIKeyKDLPYONINKWTFC-UHFFFAOYSA-N
XLogP4.27
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 27564730) is 2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is O=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is KDLPYONINKWTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2S/c25-17-8-6-15(7-9-17)12-26-20(30)14-32-24-28-21-19(16-4-2-1-3-5-16)13-27-22(21)23(31)29(24)18-10-11-18/h1-9,13,18,27H,10-12,14H2,(H,26,30).
What are the key properties of 2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 448.52 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 27564730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).